methyl 2-[1-[(2-bromo-4-fluorophenyl)methylsulfinylmethyl]cyclopropyl]acetate

C14H16BrFO3S — CID 107777949

IUPACmethyl 2-[1-[(2-bromo-4-fluorophenyl)methylsulfinylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CS(=O)Cc2ccc(F)cc2Br)CC1
InChIInChI=1S/C14H16BrFO3S/c1-19-13(17)7-14(4-5-14)9-20(18)8-10-2-3-11(16)6-12(10)15/h2-3,6H,4-5,7-9H2,1H3
InChIKeyTWSUSLIATUFNRY-UHFFFAOYSA-N
MW363.25 g/mol
LogP3.18
Rot. Bonds6

About methyl 2-[1-[(2-bromo-4-fluorophenyl)methylsulfinylmethyl]cyclopropyl]acetate

methyl 2-[1-[(2-bromo-4-fluorophenyl)methylsulfinylmethyl]cyclopropyl]acetate (PubChem CID 107777949) has the molecular formula C14H16BrFO3S and a molecular weight of 363.25 g/mol. Its IUPAC name is methyl 2-[1-[(2-bromo-4-fluorophenyl)methylsulfinylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(2-bromo-4-fluorophenyl)methylsulfinylmethyl]cyclopropyl]acetate
PubChem CID107777949
Molecular FormulaC14H16BrFO3S
Molecular Weight363.25 g/mol
Exact Mass362.00
IUPAC Namemethyl 2-[1-[(2-bromo-4-fluorophenyl)methylsulfinylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CS(=O)Cc2ccc(F)cc2Br)CC1
InChIInChI=1S/C14H16BrFO3S/c1-19-13(17)7-14(4-5-14)9-20(18)8-10-2-3-11(16)6-12(10)15/h2-3,6H,4-5,7-9H2,1H3
InChIKeyTWSUSLIATUFNRY-UHFFFAOYSA-N
XLogP3.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.25
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[1-[(2-carbamoylphenyl)methylsulfinylmethyl]cyclopropyl]acetate
CID 107777756
methyl 2-[1-[(2-nitrophenyl)methylsulfinylmethyl]cyclopropyl]acetate
CID 107777796
methyl 3-(2-bromo-4-fluorophenyl)propanoate
CID 12047938
2-[(2-bromo-4-fluorophenyl)methylsulfinyl]-N-(4-methylphenyl)acetamide
CID 42953973
methyl 2-[1-[(1-methylpyrazol-4-yl)methylsulfinylmethyl]cyclopropyl]acetate
CID 107777810
methyl 2-[1-[[4-fluoro-2-(hydroxymethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778467
methyl 2-[1-(2-methylpropylsulfinylmethyl)cyclopropyl]acetate
CID 107777928
methyl 2-[1-[(2-methyltetrazol-5-yl)methylsulfinylmethyl]cyclopropyl]acetate
CID 107777875
1-[(2-bromo-4-fluorophenyl)methylsulfinyl]butan-2-amine
CID 81188468
methyl 2-[1-[[4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778453
methyl 2-[1-(cyclopentylmethylsulfinylmethyl)cyclopropyl]acetate
CID 107777736
2-bromo-4-fluoro-1-[(4-fluorophenyl)sulfinylmethyl]benzene
CID 64715851

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(2-bromo-4-fluorophenyl)methylsulfinylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[(2-bromo-4-fluorophenyl)methylsulfinylmethyl]cyclopropyl]acetate (CID 107777949) is methyl 2-[1-[(2-bromo-4-fluorophenyl)methylsulfinylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[(2-bromo-4-fluorophenyl)methylsulfinylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[(2-bromo-4-fluorophenyl)methylsulfinylmethyl]cyclopropyl]acetate is COC(=O)CC1(CS(=O)Cc2ccc(F)cc2Br)CC1.
What is the InChIKey of methyl 2-[1-[(2-bromo-4-fluorophenyl)methylsulfinylmethyl]cyclopropyl]acetate?
The InChIKey is TWSUSLIATUFNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFO3S/c1-19-13(17)7-14(4-5-14)9-20(18)8-10-2-3-11(16)6-12(10)15/h2-3,6H,4-5,7-9H2,1H3.
What are the key properties of methyl 2-[1-[(2-bromo-4-fluorophenyl)methylsulfinylmethyl]cyclopropyl]acetate?
methyl 2-[1-[(2-bromo-4-fluorophenyl)methylsulfinylmethyl]cyclopropyl]acetate has a molecular weight of 363.25 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(2-bromo-4-fluorophenyl)methylsulfinylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107777949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).